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Screening compounds

Breflate

Also known as 13-(N,N-Dimethylglycyl)brefeldin A, Glycine, N,N-dimethyl-, (1R,2E,6S,10E,11aS,13S,14aR)-4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1H-cyclopent(f)oxacyclotridecin-13-yl ester, [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate

CAS 174305-65-8Formula C20H31NO5Molar mass 365.47 g/mol
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Breflate chemical structure, C20H31NO5, CAS 174305-65-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
174305-65-8
Formula
C20H31NO5
Molar mass
365.47 g/mol
HS code
293220
Category
Screening compounds

What is Breflate?

Plain description, key identifiers and synonyms

Breflate is a water soluble analogue of the antineoplastic agent brefeldin A (BFA). (NCI04)

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate
CAS number
174305-65-8
Molecular formula
C20H31NO5
UNII
1Y1QP4AO5M
InChIKey
ZZWKZQDOSJAGGF-VRSYWUPDSA-N
InChI
InChI=1S/C20H31NO5/c1-14-7-5-4-6-8-15-11-16(26-20(24)13-21(2)3)12-17(15)18(22)9-10-19(23)25-14/h6,8-10,14-18,22H,4-5,7,11-13H2,1-3H3/b8-6+,10-9+/t14-,15+,16-,17+,18+/m0/s1
Canonical SMILES
CC1CCCC=CC2CC(OC(=O)CN(C)C)CC2C(O)C=CC(=O)O1
Isomeric SMILES
C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)OC(=O)CN(C)C

Synonyms

  • 13-(N,N-Dimethylglycyl)brefeldin A
  • Glycine, N,N-dimethyl-, (1R,2E,6S,10E,11aS,13S,14aR)-4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1H-cyclopent(f)oxacyclotridecin-13-yl ester
  • [(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] 2-(dimethylamino)acetate
  • Brefeldin derivative
  • 4H-Cyclopent[f]oxacyclotridecin-4-one,6,7,8,9,11a,12,13,14,14a-decahydro- 13-N,N-dimethylglycyl-1-hydroxy-6-methyl-,(1R,2E,6S,10E,11aS,13S,14aR)-
  • Glycine,N-dimethyl-, (1R,2E,6S,10E,11aS,13S,14aR)- 4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1H-cyclopent[f]oxacyclotridecin-13-yl ester

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
365.47 g/molcalc.
Exact mass
365.2202 Dacalc.
LogP (octanol/water)
2.07calc.
Topological polar surface area
76.07 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
3calc.
Heavy atoms
26calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.7calc.
Formal charge
0calc.
Stereocentres
5calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1C=CCC2CCCC2C=CCCCCO1

O=C1C=CCC2CCCC2C=CCCCCO1

2 rings, 17 atoms.

4 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Breflate suppliers

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Breflate price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Breflate is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Breflate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Breflate, based on the data on this page

What is Breflate?

Breflate is a water soluble analogue of the antineoplastic agent brefeldin A (BFA). (NCI04)

What is the CAS number of Breflate?

The CAS registry number of Breflate is 174305-65-8.

What is the molecular formula and weight of Breflate?

The molecular formula of Breflate is C20H31NO5 and its molar mass is 365.47 g/mol.

What is Breflate used for?

Known uses and roles of Breflate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Breflate hazardous?

No GHS hazard classification for Breflate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Breflate?

Breflate is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Breflate?

Post a free request on CompoundList and suppliers of Breflate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Breflate?

Suppliers quote Breflate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Breflate

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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